#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pzk s PRO 2 N 0.00 2.98 0.00 -0.78 0.04 -1.26 -4.93 135.00 131.05 1pzk s PRO 2 Ca 0.00 1.93 0.23 0.00 0.04 0.00 0.00 61.00 63.20 1pzk s PRO 2 Cb 0.00 -2.00 0.14 0.00 0.04 0.00 0.00 34.50 32.68 1pzk s PRO 2 CO 0.00 -1.22 1.16 1.04 0.04 0.00 0.00 177.00 178.02 1pzk n GLN 3 N -1.48 0.34 -3.73 4.56 6.02 -1.26 -4.95 117.38 116.88 1pzk n GLN 3 Ca 0.13 -0.26 -0.09 0.00 -0.01 0.00 0.00 57.00 56.78 1pzk n GLN 3 Cb 0.49 -1.49 -0.02 0.00 1.02 0.00 0.00 30.24 30.23 1pzk n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1pzk s ASN 4 N -2.84 -0.34 0.39 1.08 2.20 -1.26 -5.06 114.94 109.11 1pzk s ASN 4 Ca 0.13 -0.44 0.09 0.00 -0.94 0.00 0.00 52.86 51.70 1pzk s ASN 4 Cb 0.17 0.68 0.80 0.00 -2.00 0.00 0.00 41.25 40.90 1pzk s ASN 4 CO 0.72 -1.21 1.93 -0.29 -2.94 0.00 0.00 177.10 175.31 1pzk h ILE 5 N 2.02 1.17 -0.25 0.54 2.10 -1.96 -2.15 117.51 118.99 1pzk h ILE 5 Ca -0.24 -0.71 -0.06 0.00 1.08 0.00 0.00 64.86 64.93 1pzk h ILE 5 Cb 1.27 1.15 -0.01 0.00 -1.09 0.00 0.00 36.82 38.14 1pzk h ILE 5 CO 0.29 0.23 -0.07 0.74 -1.08 0.00 0.00 178.15 178.26 1pzk h THR 6 N 0.25 1.29 -0.37 2.19 2.02 -1.99 -0.06 112.91 116.23 1pzk h THR 6 Ca 0.05 -1.09 -0.13 0.00 0.77 0.00 0.00 66.41 66.01 1pzk h THR 6 Cb 0.33 1.49 -0.01 0.00 -1.74 0.00 0.00 68.15 68.22 1pzk h THR 6 CO 0.02 0.34 -0.30 0.44 0.37 0.00 0.00 175.52 176.38 1pzk h ASP 7 N 0.22 0.85 -0.24 4.18 3.32 -1.96 -2.18 116.42 120.61 1pzk h ASP 7 Ca 0.06 -0.35 0.00 0.00 0.02 0.00 0.00 57.03 56.77 1pzk h ASP 7 Cb 0.54 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 39.84 1pzk h ASP 7 CO 0.03 1.09 0.15 0.25 -1.72 0.00 0.00 179.24 179.04 1pzk h LEU 8 N 0.69 0.27 -0.94 1.55 6.46 -1.30 -2.87 115.31 119.18 1pzk h LEU 8 Ca 0.08 -0.02 0.06 0.00 -0.12 0.00 0.00 57.88 57.88 1pzk h LEU 8 Cb 0.85 -0.07 -0.06 0.00 -0.73 0.00 0.00 40.66 40.65 1pzk h LEU 8 CO 0.07 0.21 0.60 0.00 -0.62 0.00 0.00 178.44 178.70 1pzk n ALA 10 N -2.36 1.54 0.67 0.00 0.00 -0.84 -2.34 120.51 117.19 1pzk n ALA 10 Ca 0.14 0.09 0.10 0.00 0.00 0.00 0.00 53.44 53.77 1pzk n ALA 10 Cb 0.17 -1.35 0.42 0.00 0.00 0.00 0.00 19.45 18.69 1pzk n ALA 10 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1pzk n GLU 11 N -2.16 0.01 -4.57 0.00 1.02 -0.58 -4.83 120.64 109.53 1pzk n GLU 11 Ca 0.02 0.17 -0.31 0.00 -0.02 0.00 0.00 57.16 57.01 1pzk n GLU 11 Cb 0.19 -1.51 -0.12 0.00 -0.02 0.00 0.00 31.44 29.97 1pzk n GLU 11 CO 0.00 0.00 0.00 0.71 1.18 0.00 0.00 177.13 179.02 1pzk s TYR 12 N -3.01 2.63 0.45 -0.32 1.51 -0.99 -5.12 117.35 112.50 1pzk s TYR 12 Ca 0.09 -0.21 -0.22 0.00 -1.01 0.00 0.00 57.07 55.72 1pzk s TYR 12 Cb 0.13 -1.48 -0.08 0.00 -0.11 0.00 0.00 41.96 40.42 1pzk s TYR 12 CO 0.36 0.29 1.06 -1.01 -1.11 0.00 0.00 175.55 175.15 1pzk s HIS 13 N -0.97 3.07 -1.02 2.71 3.76 -1.26 -4.12 115.29 117.45 1pzk s HIS 13 Ca 0.16 1.60 -0.04 0.00 -0.15 0.00 0.00 55.06 56.63 1pzk s HIS 13 Cb -0.11 -3.13 0.00 0.00 1.11 0.00 0.00 32.58 30.45 1pzk s HIS 13 CO 0.07 -0.86 0.47 0.09 -0.85 0.00 0.00 174.74 173.65 1pzk n ASN 14 N -0.60 -4.67 -4.45 1.40 5.03 -1.26 -4.98 115.26 105.73 1pzk n ASN 14 Ca 0.08 -0.22 -0.23 0.00 0.87 0.00 0.00 54.58 55.08 1pzk n ASN 14 Cb 0.51 -3.49 -0.10 0.00 -1.02 0.00 0.00 39.78 35.67 1pzk n ASN 14 CO 0.00 0.00 0.00 0.42 -1.83 0.00 0.00 177.26 175.85 1pzk s THR 15 N -3.00 1.94 0.14 3.41 -4.23 -1.26 -1.28 115.64 111.36 1pzk s THR 15 Ca 0.23 -2.20 -0.16 0.00 -1.18 0.00 0.00 61.69 58.39 1pzk s THR 15 Cb -0.10 -2.43 0.03 0.00 1.34 0.00 0.00 72.50 71.34 1pzk s THR 15 CO 0.29 -0.33 0.41 0.00 -0.54 0.00 0.00 174.62 174.45 1pzk s GLN 16 N -3.65 1.13 -0.08 3.99 -2.07 -0.54 -4.84 119.66 113.59 1pzk s GLN 16 Ca 0.29 -0.77 -0.14 0.00 -1.82 0.00 0.00 55.36 52.92 1pzk s GLN 16 Cb 0.02 0.47 -0.05 0.00 -1.09 0.00 0.00 33.01 32.36 1pzk s GLN 16 CO 0.13 -0.45 0.36 0.42 -1.32 0.00 0.00 175.29 174.43 1pzk s ILE 17 N -3.83 5.19 -0.13 3.63 -1.09 -1.26 -1.24 121.20 122.47 1pzk s ILE 17 Ca 0.05 0.70 -0.02 0.00 -2.23 0.00 0.00 60.65 59.16 1pzk s ILE 17 Cb 0.01 -3.67 -0.02 0.00 -1.58 0.00 0.00 42.46 37.20 1pzk s ILE 17 CO -0.10 0.48 -0.07 -1.00 -1.23 0.00 0.00 174.94 173.02 1pzk s HIS 18 N -0.27 2.94 -0.31 3.97 3.76 0.06 -4.99 115.29 120.45 1pzk s HIS 18 Ca 0.21 -0.36 -0.09 0.00 -0.15 0.00 0.00 55.06 54.66 1pzk s HIS 18 Cb -0.15 -1.88 -0.00 0.00 1.11 0.00 0.00 32.58 31.66 1pzk s HIS 18 CO 0.09 -0.04 0.15 0.99 -0.85 0.00 0.00 174.74 175.08 1pzk s THR 19 N 0.18 4.53 -0.23 1.30 2.01 -1.26 -1.09 115.64 121.08 1pzk s THR 19 Ca -0.04 -0.49 -0.08 0.00 0.31 0.00 0.00 61.69 61.39 1pzk s THR 19 Cb -0.14 -3.33 -0.11 0.00 0.01 0.00 0.00 72.50 68.93 1pzk s THR 19 CO 0.04 0.04 -0.27 0.18 -0.69 0.00 0.00 174.62 173.92 1pzk n LEU 20 N 4.97 1.99 -4.12 4.42 7.99 0.18 -5.01 117.00 127.42 1pzk n LEU 20 Ca -0.14 0.18 -0.30 0.00 -0.01 0.00 0.00 56.01 55.73 1pzk n LEU 20 Cb 0.49 -0.70 -0.05 0.00 -0.11 0.00 0.00 43.42 43.05 1pzk n LEU 20 CO 0.34 0.58 -0.33 0.59 -1.51 0.00 0.00 177.39 177.06 1pzk n ASN 21 N -3.79 -0.35 -3.53 -1.43 3.02 0.17 -4.95 115.26 104.41 1pzk n ASN 21 Ca -0.44 -1.16 -0.15 0.00 -0.03 0.00 0.00 54.58 52.81 1pzk n ASN 21 Cb 0.85 -2.26 -0.05 0.00 -0.61 0.00 0.00 39.78 37.71 1pzk n ASN 21 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 1pzk s ASP 22 N -4.25 -0.53 0.71 6.41 2.15 -0.66 -4.90 116.67 115.60 1pzk s ASP 22 Ca 0.07 0.29 -0.11 0.00 0.43 0.00 0.00 52.55 53.23 1pzk s ASP 22 Cb -0.04 0.53 0.01 0.00 -0.30 0.00 0.00 42.92 43.13 1pzk s ASP 22 CO 0.95 -0.74 1.06 -1.59 -0.17 0.00 0.00 175.17 174.68 1pzk s LYS 23 N -2.37 2.84 0.15 4.34 -2.85 -1.26 -0.66 119.74 119.93 1pzk s LYS 23 Ca -0.06 0.96 -0.30 0.00 -1.00 0.00 0.00 55.97 55.57 1pzk s LYS 23 Cb -0.01 -1.98 -0.08 0.00 -2.06 0.00 0.00 37.83 33.71 1pzk s LYS 23 CO -0.01 -1.17 1.29 0.42 0.10 0.00 0.00 175.35 175.98 1pzk s ILE 24 N -3.04 3.47 -0.02 3.79 1.01 -1.26 -4.69 121.20 120.46 1pzk s ILE 24 Ca 0.58 1.14 -0.15 0.00 0.00 0.00 0.00 60.65 62.22 1pzk s ILE 24 Cb -0.14 -3.73 -0.33 0.00 0.01 0.00 0.00 42.46 38.27 1pzk s ILE 24 CO 0.55 0.13 0.83 0.15 0.00 0.00 0.00 174.94 176.61 1pzk h PHE 25 N 6.03 0.79 -3.43 3.97 3.57 -0.98 -3.48 116.94 123.42 1pzk h PHE 25 Ca -0.43 -0.58 -0.13 0.00 3.53 0.00 0.00 57.97 60.36 1pzk h PHE 25 Cb 1.21 -0.03 -0.20 0.00 2.79 0.00 0.00 35.95 39.72 1pzk h PHE 25 CO 0.64 1.57 -0.42 -1.54 -2.23 0.00 0.00 178.31 176.33 1pzk s SER 26 N -7.36 -0.01 -0.08 0.41 1.04 -1.09 -4.97 113.70 101.63 1pzk s SER 26 Ca -0.13 -0.19 0.01 0.00 0.48 0.00 0.00 55.95 56.12 1pzk s SER 26 Cb 0.04 0.25 0.02 0.00 0.10 0.00 0.00 66.02 66.42 1pzk s SER 26 CO 0.88 -0.43 -0.10 -0.47 0.98 0.00 0.00 173.24 174.10 1pzk s TYR 27 N -1.66 1.40 -0.04 5.02 5.04 -1.26 -1.65 117.35 124.21 1pzk s TYR 27 Ca -0.12 -0.58 0.04 0.00 -2.44 0.00 0.00 57.07 53.97 1pzk s TYR 27 Cb -0.06 -1.09 -0.00 0.00 0.35 0.00 0.00 41.96 41.17 1pzk s TYR 27 CO 0.01 -0.35 -0.14 0.99 -1.34 0.00 0.00 175.55 174.72 1pzk s THR 28 N 1.03 1.20 0.02 4.34 2.01 0.20 -5.00 115.64 119.44 1pzk s THR 28 Ca -0.08 -0.59 0.01 0.00 0.31 0.00 0.00 61.69 61.34 1pzk s THR 28 Cb -0.15 -1.04 -0.02 0.00 0.01 0.00 0.00 72.50 71.30 1pzk s THR 28 CO -0.01 0.35 -0.04 -1.83 -0.69 0.00 0.00 174.62 172.40 1pzk s GLU 29 N 0.10 0.36 -0.01 4.92 -1.05 -1.26 -0.53 118.70 121.23 1pzk s GLU 29 Ca -0.04 -0.59 0.04 0.00 -0.15 0.00 0.00 54.97 54.24 1pzk s GLU 29 Cb -0.11 -0.06 -0.01 0.00 -0.44 0.00 0.00 34.13 33.52 1pzk s GLU 29 CO 0.02 -0.00 -0.13 0.45 0.95 0.00 0.00 175.26 176.54 1pzk s SER 30 N -1.31 1.51 0.00 0.83 0.15 -0.69 -5.01 113.70 109.17 1pzk s SER 30 Ca -0.12 -0.23 0.14 0.00 0.70 0.00 0.00 55.95 56.44 1pzk s SER 30 Cb -0.09 -0.20 0.23 0.00 -1.71 0.00 0.00 66.02 64.25 1pzk s SER 30 CO -0.00 0.15 1.10 0.00 1.20 0.00 0.00 173.24 175.69 1pzk n LEU 31 N 2.83 2.59 -4.77 3.45 -0.00 -1.26 -2.89 117.00 116.96 1pzk n LEU 31 Ca -0.15 -1.40 -0.40 0.00 -0.00 0.00 0.00 56.01 54.07 1pzk n LEU 31 Cb 0.55 -0.12 -0.00 0.00 -0.00 0.00 0.00 43.42 43.85 1pzk n LEU 31 CO 0.25 0.56 0.99 0.00 -0.00 0.00 0.00 177.39 179.18 1pzk s ALA 32 N -1.12 3.27 0.03 1.47 0.00 -1.26 -4.80 121.76 119.35 1pzk s ALA 32 Ca 0.22 1.29 -0.33 0.00 0.00 0.00 0.00 51.96 53.13 1pzk s ALA 32 Cb 0.13 -3.51 -0.12 0.00 0.00 0.00 0.00 23.12 19.63 1pzk s ALA 32 CO 0.19 -0.90 1.80 0.41 0.00 0.00 0.00 175.76 177.26 1pzk n GLY 33 N 0.65 1.44 2.91 0.00 0.00 -1.26 -1.06 105.19 107.86 1pzk n GLY 33 Ca 0.04 0.78 0.00 0.00 0.00 0.00 0.00 46.02 46.83 1pzk n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1pzk n LYS 34 N 5.64 -0.07 -2.45 1.61 4.76 -1.26 -4.83 118.16 121.56 1pzk n LYS 34 Ca 0.20 0.02 -0.13 0.00 -2.87 0.00 0.00 58.31 55.52 1pzk n LYS 34 Cb 0.31 -2.90 0.03 0.00 -1.84 0.00 0.00 35.03 30.63 1pzk n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1pzk n ARG 35 N -2.10 2.61 -2.70 1.97 5.12 -0.22 -4.97 116.66 116.37 1pzk n ARG 35 Ca 0.00 -3.85 -0.42 0.00 -1.93 0.00 0.00 57.85 51.64 1pzk n ARG 35 Cb 0.02 -1.91 -0.02 0.00 -1.16 0.00 0.00 32.46 29.39 1pzk n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1pzk s GLU 36 N -3.63 3.74 0.24 5.56 8.01 -1.15 -4.30 118.70 127.16 1pzk s GLU 36 Ca 0.39 -1.64 -0.11 0.00 0.01 0.00 0.00 54.97 53.62 1pzk s GLU 36 Cb 0.38 -5.26 -0.01 0.00 -4.31 0.00 0.00 34.13 24.93 1pzk s GLU 36 CO -0.01 -2.07 0.42 0.00 0.01 0.00 0.00 175.26 173.61 1pzk s MET 37 N 3.87 1.48 0.12 1.61 0.23 -1.14 -4.20 119.30 121.26 1pzk s MET 37 Ca 0.44 -1.30 0.09 0.00 -1.03 0.00 0.00 55.69 53.89 1pzk s MET 37 Cb -0.01 0.44 -0.04 0.00 -1.53 0.00 0.00 34.83 33.70 1pzk s MET 37 CO -0.05 -0.60 -0.21 0.00 -2.03 0.00 0.00 175.02 172.14 1pzk s ALA 38 N -4.04 1.90 -0.03 3.16 0.00 -1.21 -1.71 121.76 119.82 1pzk s ALA 38 Ca 0.25 -1.31 0.02 0.00 0.00 0.00 0.00 51.96 50.92 1pzk s ALA 38 Cb 0.01 -0.25 0.01 0.00 0.00 0.00 0.00 23.12 22.89 1pzk s ALA 38 CO 0.09 0.35 -0.09 0.42 0.00 0.00 0.00 175.76 176.54 1pzk s ILE 39 N -1.32 0.79 0.16 0.00 1.01 0.31 -1.16 121.20 120.99 1pzk s ILE 39 Ca 0.09 -0.34 0.10 0.00 0.00 0.00 0.00 60.65 60.49 1pzk s ILE 39 Cb -0.09 -0.72 -0.04 0.00 0.01 0.00 0.00 42.46 41.61 1pzk s ILE 39 CO 0.05 0.26 -0.21 0.27 0.00 0.00 0.00 174.94 175.30 1pzk s ILE 40 N 0.35 2.00 0.13 2.92 -4.36 -0.07 -0.63 121.20 121.53 1pzk s ILE 40 Ca -0.06 -1.86 0.03 0.00 -0.26 0.00 0.00 60.65 58.51 1pzk s ILE 40 Cb -0.10 -1.88 -0.04 0.00 1.25 0.00 0.00 42.46 41.68 1pzk s ILE 40 CO 0.01 -0.16 -0.09 0.42 0.24 0.00 0.00 174.94 175.36 1pzk s THR 41 N -1.65 0.99 0.30 8.37 -4.23 -0.66 -1.04 115.64 117.71 1pzk s THR 41 Ca 0.15 -1.98 0.10 0.00 -1.18 0.00 0.00 61.69 58.77 1pzk s THR 41 Cb -0.08 -1.75 -0.05 0.00 1.34 0.00 0.00 72.50 71.97 1pzk s THR 41 CO 0.07 -0.78 -0.02 -0.36 -0.54 0.00 0.00 174.62 172.99 1pzk s PHE 42 N -3.36 2.58 0.39 3.99 0.08 -0.21 -0.30 117.98 121.16 1pzk s PHE 42 Ca 0.14 -0.32 0.37 0.00 0.12 0.00 0.00 56.93 57.24 1pzk s PHE 42 Cb 0.03 -1.28 1.81 0.00 -0.57 0.00 0.00 43.02 43.00 1pzk s PHE 42 CO -0.01 0.57 2.16 1.57 -0.10 0.00 0.00 175.22 179.41 1pzk h LYS 43 N 1.90 0.00 0.00 0.44 2.10 -1.89 0.38 116.57 119.50 1pzk h LYS 43 Ca -0.43 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.22 1pzk h LYS 43 Cb 1.25 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.58 1pzk h LYS 43 CO 0.62 0.03 0.00 0.27 -2.00 0.00 0.00 179.45 178.37 1pzk n ASN 44 N -3.21 0.00 0.00 7.07 6.94 -1.26 -4.86 115.26 119.94 1pzk n ASN 44 Ca -0.01 -0.80 0.00 0.00 -0.02 0.00 0.00 54.58 53.75 1pzk n ASN 44 Cb 0.20 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.62 1pzk n ASN 44 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1pzk n GLY 45 N 0.49 1.69 3.75 4.83 0.00 0.12 -5.05 105.19 111.02 1pzk n GLY 45 Ca 0.17 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 1pzk n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pzk s ALA 46 N -2.41 3.68 -0.03 4.61 0.00 -1.25 -4.74 121.76 121.62 1pzk s ALA 46 Ca 0.00 1.47 0.05 0.00 0.00 0.00 0.00 51.96 53.48 1pzk s ALA 46 Cb 0.00 -3.60 -0.01 0.00 0.00 0.00 0.00 23.12 19.51 1pzk s ALA 46 CO 0.00 -0.88 -0.17 0.99 0.00 0.00 0.00 175.76 175.69 1pzk s THR 47 N -0.14 1.39 0.03 0.00 2.01 -1.26 -1.05 115.64 116.63 1pzk s THR 47 Ca 0.60 -0.73 0.01 0.00 0.31 0.00 0.00 61.69 61.88 1pzk s THR 47 Cb -0.45 -1.18 -0.02 0.00 0.01 0.00 0.00 72.50 70.86 1pzk s THR 47 CO 0.48 0.40 -0.05 -0.36 -0.69 0.00 0.00 174.62 174.40 1pzk s PHE 48 N -0.21 0.44 0.17 4.92 0.08 -0.21 -4.10 117.98 119.07 1pzk s PHE 48 Ca 0.02 -0.60 0.10 0.00 0.12 0.00 0.00 56.93 56.58 1pzk s PHE 48 Cb -0.09 -0.29 -0.04 0.00 -0.57 0.00 0.00 43.02 42.03 1pzk s PHE 48 CO 0.01 -0.18 -0.20 1.14 -0.10 0.00 0.00 175.22 175.89 1pzk s GLN 49 N -1.86 1.66 -0.34 0.44 -2.07 -0.60 -0.89 119.66 116.00 1pzk s GLN 49 Ca -0.11 -1.40 -0.14 0.00 -1.82 0.00 0.00 55.36 51.89 1pzk s GLN 49 Cb -0.07 -1.96 -0.02 0.00 -1.09 0.00 0.00 33.01 29.87 1pzk s GLN 49 CO -0.02 0.42 0.31 0.08 -1.32 0.00 0.00 175.29 174.77 1pzk s VAL 50 N -1.53 5.22 0.58 3.63 1.01 -0.31 -0.53 120.40 128.46 1pzk s VAL 50 Ca 0.20 -0.01 -0.20 0.00 0.00 0.00 0.00 61.98 61.97 1pzk s VAL 50 Cb -0.09 -3.77 -0.04 0.00 0.00 0.00 0.00 36.38 32.49 1pzk s VAL 50 CO 0.11 -0.04 1.31 -1.61 0.00 0.00 0.00 175.10 174.87 1pzk s GLU 51 N 1.91 2.98 0.19 2.72 2.02 -1.26 -3.34 118.70 123.91 1pzk s GLU 51 Ca 0.10 2.11 -0.33 0.00 0.02 0.00 0.00 54.97 56.87 1pzk s GLU 51 Cb -0.17 -2.10 -0.13 0.00 0.10 0.00 0.00 34.13 31.83 1pzk s GLU 51 CO 0.11 -1.28 1.60 0.28 0.02 0.00 0.00 175.26 175.99 1pzk n VAL 52 N -1.33 0.17 -1.68 2.63 0.31 -1.26 -4.90 118.33 112.27 1pzk n VAL 52 Ca 0.12 -0.04 -0.45 0.00 -0.01 0.00 0.00 64.34 63.96 1pzk n VAL 52 Cb 0.47 -1.67 -0.04 0.00 -0.91 0.00 0.00 33.84 31.69 1pzk n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1pzk n PRO 53 N 3.32 2.44 -1.39 5.55 -0.02 -1.26 -4.94 135.00 138.69 1pzk n PRO 53 Ca 0.16 0.89 0.00 0.00 -2.02 0.00 0.00 63.50 62.52 1pzk n PRO 53 Cb 0.31 -2.72 0.00 0.00 -0.02 0.00 0.00 33.50 31.07 1pzk n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pzk n GLY 54 N 3.93 4.25 0.06 -1.23 0.00 -1.26 -5.05 105.19 105.89 1pzk n GLY 54 Ca 0.18 -1.56 0.12 0.00 0.00 0.00 0.00 46.02 44.77 1pzk n GLY 54 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1pzk n SER 55 N -2.07 0.41 0.28 1.61 7.64 -1.26 -1.88 113.62 118.34 1pzk n SER 55 Ca 0.00 0.55 0.16 0.00 1.01 0.00 0.00 58.87 60.59 1pzk n SER 55 Cb 0.00 -0.66 0.76 0.00 -1.01 0.00 0.00 64.21 63.30 1pzk n SER 55 CO 0.00 0.00 0.00 0.06 -3.01 0.00 0.00 175.04 172.09 1pzk h GLN 56 N 0.00 0.00 -6.05 1.43 -0.00 -1.97 -3.44 115.11 105.08 1pzk h GLN 56 Ca 0.00 0.00 -0.60 0.00 -0.00 0.00 0.00 58.65 58.05 1pzk h GLN 56 Cb 0.54 0.00 -0.05 0.00 -0.00 0.00 0.00 27.48 27.96 1pzk h GLN 56 CO 0.00 0.07 -0.16 -1.01 -0.00 0.00 0.00 178.83 177.73 1pzk s HIS 57 N -3.91 3.74 0.55 0.06 3.76 -0.79 -5.08 115.29 113.62 1pzk s HIS 57 Ca -0.01 1.06 -0.04 0.00 -0.15 0.00 0.00 55.06 55.91 1pzk s HIS 57 Cb 0.11 -2.35 0.00 0.00 1.11 0.00 0.00 32.58 31.45 1pzk s HIS 57 CO 0.55 0.61 0.84 0.96 -0.85 0.00 0.00 174.74 176.85 1pzk s ILE 58 N -1.01 3.79 0.33 0.60 -4.36 -1.26 -4.91 121.20 114.39 1pzk s ILE 58 Ca 0.25 -0.10 0.02 0.00 -0.26 0.00 0.00 60.65 60.55 1pzk s ILE 58 Cb -0.17 -3.48 0.23 0.00 1.25 0.00 0.00 42.46 40.29 1pzk s ILE 58 CO 0.15 -0.45 1.95 -0.78 0.24 0.00 0.00 174.94 176.04 1pzk h ASP 59 N -0.02 0.71 0.14 4.36 3.58 -1.98 -1.04 116.42 122.17 1pzk h ASP 59 Ca -0.46 -0.05 -0.01 0.00 0.42 0.00 0.00 57.03 56.93 1pzk h ASP 59 Cb 1.25 -0.18 -0.00 0.00 1.72 0.00 0.00 39.33 42.12 1pzk h ASP 59 CO 0.60 0.59 -0.04 0.77 -2.88 0.00 0.00 179.24 178.27 1pzk h SER 60 N 0.81 0.00 1.63 2.28 4.64 -2.05 -1.98 113.55 118.88 1pzk h SER 60 Ca 0.21 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.52 1pzk h SER 60 Cb 0.04 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1pzk h SER 60 CO -0.03 0.04 -0.01 1.56 -0.87 0.00 0.00 176.83 177.52 1pzk h GLN 61 N 0.00 0.00 -0.05 4.77 4.20 -1.57 -3.36 115.11 119.11 1pzk h GLN 61 Ca -0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 1pzk h GLN 61 Cb 0.12 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 27.89 1pzk h GLN 61 CO 0.01 0.01 -0.02 0.87 -0.67 0.00 0.00 178.83 179.02 1pzk h LYS 62 N 0.00 -0.02 -0.45 1.46 1.79 -1.42 0.15 116.57 118.09 1pzk h LYS 62 Ca -0.00 0.00 -0.05 0.00 -2.18 0.00 0.00 60.65 58.42 1pzk h LYS 62 Cb 0.83 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.46 1pzk h LYS 62 CO 0.00 -0.01 0.08 0.87 -1.08 0.00 0.00 179.45 179.30 1pzk h LYS 63 N -0.02 0.68 -0.04 3.15 1.57 -1.76 -2.56 116.57 117.60 1pzk h LYS 63 Ca 0.03 -0.14 -0.14 0.00 -1.87 0.00 0.00 60.65 58.53 1pzk h LYS 63 Cb 0.06 -0.10 -0.01 0.00 0.08 0.00 0.00 32.23 32.26 1pzk h LYS 63 CO -0.06 0.64 -0.61 0.00 -0.57 0.00 0.00 179.45 178.85 1pzk h ALA 64 N 1.43 0.90 -0.44 3.86 0.00 -1.47 -0.68 119.26 122.86 1pzk h ALA 64 Ca 0.14 -0.55 -0.03 0.00 0.00 0.00 0.00 54.91 54.47 1pzk h ALA 64 Cb 0.30 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 1pzk h ALA 64 CO 0.00 0.75 0.14 0.82 0.00 0.00 0.00 179.25 180.96 1pzk h ILE 65 N 0.10 1.22 -0.62 0.00 2.04 -0.45 -0.58 117.51 119.22 1pzk h ILE 65 Ca -0.01 -0.71 -0.03 0.00 1.00 0.00 0.00 64.86 65.12 1pzk h ILE 65 Cb 1.11 0.86 -0.03 0.00 -0.74 0.00 0.00 36.82 38.02 1pzk h ILE 65 CO 0.09 0.26 0.28 -0.33 0.00 0.00 0.00 178.15 178.45 1pzk h GLU 66 N 0.56 0.90 -0.62 2.37 4.39 -1.18 -2.45 114.58 118.56 1pzk h GLU 66 Ca 0.14 -0.14 0.02 0.00 0.34 0.00 0.00 59.36 59.72 1pzk h GLU 66 Cb 0.25 -0.16 -0.04 0.00 -0.10 0.00 0.00 28.75 28.71 1pzk h GLU 66 CO -0.01 0.73 0.39 -0.09 -1.16 0.00 0.00 179.01 178.88 1pzk h ARG 67 N 0.85 0.76 -0.79 2.33 2.43 -0.95 -2.11 114.38 116.90 1pzk h ARG 67 Ca 0.21 -0.05 0.04 0.00 -0.81 0.00 0.00 59.98 59.38 1pzk h ARG 67 Cb 0.14 -0.17 -0.05 0.00 -0.42 0.00 0.00 29.97 29.47 1pzk h ARG 67 CO -0.02 0.50 0.50 1.98 -1.51 0.00 0.00 179.97 181.41 1pzk h MET 68 N 0.78 0.92 -0.41 0.20 4.05 -0.74 0.13 114.93 119.85 1pzk h MET 68 Ca 0.24 -0.06 -0.07 0.00 -0.28 0.00 0.00 59.70 59.53 1pzk h MET 68 Cb -0.02 -0.21 -0.02 0.00 -0.80 0.00 0.00 31.60 30.55 1pzk h MET 68 CO -0.08 0.61 -0.05 0.87 0.23 0.00 0.00 176.91 178.48 1pzk h LYS 69 N 0.94 0.69 -0.34 0.39 1.57 -1.18 -0.17 116.57 118.47 1pzk h LYS 69 Ca 0.33 -0.19 -0.01 0.00 -1.87 0.00 0.00 60.65 58.90 1pzk h LYS 69 Cb 0.07 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.29 1pzk h LYS 69 CO -0.14 0.75 0.16 -0.44 -0.57 0.00 0.00 179.45 179.21 1pzk h ASP 70 N 0.64 0.45 -0.47 0.86 3.32 -0.64 -2.05 116.42 118.53 1pzk h ASP 70 Ca 0.12 -0.13 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 1pzk h ASP 70 Cb 0.48 -0.11 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 1pzk h ASP 70 CO 0.02 0.45 0.20 0.74 -1.72 0.00 0.00 179.24 178.93 1pzk h THR 71 N 0.42 1.20 -0.68 0.35 2.02 -0.22 -2.25 112.91 113.75 1pzk h THR 71 Ca 0.12 -0.62 -0.08 0.00 0.77 0.00 0.00 66.41 66.60 1pzk h THR 71 Cb 0.12 0.73 -0.03 0.00 -1.74 0.00 0.00 68.15 67.23 1pzk h THR 71 CO -0.01 0.23 0.12 -0.07 0.37 0.00 0.00 175.52 176.16 1pzk h LEU 72 N 0.62 1.06 0.14 2.58 3.38 -0.90 0.18 115.31 122.37 1pzk h LEU 72 Ca 0.16 -0.25 -0.00 0.00 0.09 0.00 0.00 57.88 57.88 1pzk h LEU 72 Cb 0.18 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 1pzk h LEU 72 CO -0.01 1.04 -0.11 -0.09 0.09 0.00 0.00 178.44 179.36 1pzk h ARG 73 N 1.04 -0.24 -0.09 1.13 2.43 -1.23 -0.21 114.38 117.21 1pzk h ARG 73 Ca 0.21 0.02 -0.15 0.00 -0.81 0.00 0.00 59.98 59.25 1pzk h ARG 73 Cb 0.42 0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 30.02 1pzk h ARG 73 CO 0.01 -0.16 -0.59 0.97 -1.51 0.00 0.00 179.97 178.69 1pzk h ILE 74 N -0.25 1.37 -0.49 1.20 6.09 -1.31 -1.23 117.51 122.89 1pzk h ILE 74 Ca -0.01 -1.94 0.00 0.00 -1.37 0.00 0.00 64.86 61.54 1pzk h ILE 74 Cb 0.23 1.96 -0.02 0.00 0.47 0.00 0.00 36.82 39.45 1pzk h ILE 74 CO -0.01 0.58 0.31 0.00 -3.07 0.00 0.00 178.15 175.96 1pzk h ALA 75 N 1.16 0.62 -0.20 0.18 0.00 -0.87 -1.29 119.26 118.86 1pzk h ALA 75 Ca -0.00 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 54.87 1pzk h ALA 75 Cb 1.10 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.67 1pzk h ALA 75 CO 0.09 0.09 0.07 -0.92 0.00 0.00 0.00 179.25 178.59 1pzk h TYR 76 N 0.65 0.13 0.00 0.00 3.20 -0.74 -1.43 116.97 118.78 1pzk h TYR 76 Ca 0.18 0.01 -0.09 0.00 3.14 0.00 0.00 58.73 61.97 1pzk h TYR 76 Cb -0.04 -0.03 -0.01 0.00 1.54 0.00 0.00 36.73 38.19 1pzk h TYR 76 CO -0.03 0.06 -0.41 -0.07 -1.64 0.00 0.00 178.16 176.07 1pzk h LEU 77 N 0.17 0.00 -0.74 2.82 3.38 -1.02 -2.50 115.31 117.42 1pzk h LEU 77 Ca 0.09 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.06 1pzk h LEU 77 Cb 0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1pzk h LEU 77 CO -0.09 0.41 -0.28 0.35 0.09 0.00 0.00 178.44 178.93 1pzk n THR 78 N -3.76 0.00 -2.80 0.22 -2.24 -0.50 -4.95 114.28 100.24 1pzk n THR 78 Ca -0.01 -0.19 -0.21 0.00 -2.27 0.00 0.00 64.05 61.37 1pzk n THR 78 Cb 0.48 0.68 0.02 0.00 -2.10 0.00 0.00 70.33 69.42 1pzk n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1pzk n GLU 79 N -0.31 -3.77 -2.09 -0.78 1.02 -0.63 -4.95 120.64 109.13 1pzk n GLU 79 Ca 0.12 0.88 -0.41 0.00 -0.02 0.00 0.00 57.16 57.73 1pzk n GLU 79 Cb 0.39 -5.58 -0.03 0.00 -0.02 0.00 0.00 31.44 26.20 1pzk n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1pzk s ALA 80 N -3.10 3.60 0.05 0.62 0.00 -0.68 -4.76 121.76 117.51 1pzk s ALA 80 Ca 0.21 1.23 -0.31 0.00 0.00 0.00 0.00 51.96 53.09 1pzk s ALA 80 Cb -0.09 -3.54 -0.07 0.00 0.00 0.00 0.00 23.12 19.42 1pzk s ALA 80 CO 0.25 -0.66 1.48 0.21 0.00 0.00 0.00 175.76 177.05 1pzk s LYS 81 N 0.05 4.26 -0.17 0.00 2.20 -1.26 -4.29 119.74 120.52 1pzk s LYS 81 Ca 0.60 2.12 -0.19 0.00 -0.36 0.00 0.00 55.97 58.14 1pzk s LYS 81 Cb -0.40 -3.49 -0.03 0.00 -1.51 0.00 0.00 37.83 32.41 1pzk s LYS 81 CO 0.39 -0.59 0.56 0.08 -0.36 0.00 0.00 175.35 175.42 1pzk s VAL 82 N 2.11 5.09 -0.02 4.02 1.01 0.16 -3.66 120.40 129.12 1pzk s VAL 82 Ca 0.67 1.06 -0.00 0.00 0.00 0.00 0.00 61.98 63.71 1pzk s VAL 82 Cb -0.36 -3.88 -0.00 0.00 0.00 0.00 0.00 36.38 32.14 1pzk s VAL 82 CO 0.29 0.19 -0.00 -0.08 0.00 0.00 0.00 175.10 175.50 1pzk h GLU 83 N 7.26 0.00 -4.98 2.72 4.81 -1.16 0.76 114.58 123.99 1pzk h GLU 83 Ca -0.35 0.00 -0.33 0.00 -0.13 0.00 0.00 59.36 58.55 1pzk h GLU 83 Cb 1.16 0.00 -0.19 0.00 0.63 0.00 0.00 28.75 30.35 1pzk h GLU 83 CO 0.75 0.00 -0.74 0.15 -0.73 0.00 0.00 179.01 178.44 1pzk s LYS 84 N -1.15 0.81 -0.07 1.92 1.02 -1.13 -0.65 119.74 120.50 1pzk s LYS 84 Ca -0.00 -1.09 0.05 0.00 0.02 0.00 0.00 55.97 54.95 1pzk s LYS 84 Cb 0.00 -0.56 -0.01 0.00 -0.52 0.00 0.00 37.83 36.75 1pzk s LYS 84 CO 0.00 0.09 -0.24 -0.51 -0.92 0.00 0.00 175.35 173.78 1pzk s LEU 85 N -2.26 2.11 -0.18 3.17 1.43 -0.25 -1.02 118.68 121.68 1pzk s LEU 85 Ca 0.03 -0.51 -0.18 0.00 -1.03 0.00 0.00 54.13 52.44 1pzk s LEU 85 Cb -0.05 -1.39 -0.04 0.00 0.03 0.00 0.00 46.19 44.75 1pzk s LEU 85 CO 0.00 0.23 0.48 0.00 0.23 0.00 0.00 176.35 177.29 1pzk s VAL 87 N 1.36 1.25 -0.21 0.00 -7.23 -0.37 -0.18 120.40 115.03 1pzk s VAL 87 Ca 0.23 -1.58 -0.29 0.00 -1.81 0.00 0.00 61.98 58.54 1pzk s VAL 87 Cb -0.15 -1.38 0.00 0.00 0.56 0.00 0.00 36.38 35.41 1pzk s VAL 87 CO 0.09 -0.35 1.01 0.26 -0.31 0.00 0.00 175.10 175.80 1pzk s TRP 88 N -1.85 3.37 -0.30 2.82 0.51 0.40 -1.47 118.94 122.42 1pzk s TRP 88 Ca 0.05 1.46 0.12 0.00 -2.12 0.00 0.00 56.10 55.60 1pzk s TRP 88 Cb -0.07 -3.23 0.76 0.00 -0.81 0.00 0.00 33.47 30.13 1pzk s TRP 88 CO 0.03 -0.42 1.73 0.27 -0.51 0.00 0.00 176.95 178.04 1pzk n ASN 89 N 6.03 5.26 -1.71 2.95 0.23 -0.41 -2.05 115.26 125.55 1pzk n ASN 89 Ca 0.11 -3.00 0.08 0.00 -0.53 0.00 0.00 54.58 51.24 1pzk n ASN 89 Cb 0.47 -0.70 0.38 0.00 -2.08 0.00 0.00 39.78 37.84 1pzk n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1pzk n ASN 90 N 0.33 5.33 -4.17 0.53 6.94 -1.26 -4.94 115.26 118.01 1pzk n ASN 90 Ca 0.32 -2.84 -0.13 0.00 -0.02 0.00 0.00 54.58 51.90 1pzk n ASN 90 Cb 1.24 -0.65 -0.11 0.00 -2.36 0.00 0.00 39.78 37.91 1pzk n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1pzk s LYS 91 N -2.58 0.83 -0.09 -3.83 -0.14 -1.25 -5.10 119.74 107.58 1pzk s LYS 91 Ca 0.52 -1.17 -0.00 0.00 -1.36 0.00 0.00 55.97 53.96 1pzk s LYS 91 Cb 0.39 -0.45 0.02 0.00 -1.68 0.00 0.00 37.83 36.12 1pzk s LYS 91 CO 0.17 0.06 -0.05 0.99 -0.76 0.00 0.00 175.35 175.75 1pzk s THR 92 N -2.64 0.76 0.98 2.17 2.01 -1.26 -2.91 115.64 114.76 1pzk s THR 92 Ca 0.06 -0.15 -0.11 0.00 0.31 0.00 0.00 61.69 61.80 1pzk s THR 92 Cb -0.02 -0.82 0.18 0.00 0.01 0.00 0.00 72.50 71.86 1pzk s THR 92 CO -0.01 0.31 1.08 -2.65 -0.69 0.00 0.00 174.62 172.66 1pzk n PRO 93 N 4.79 -0.94 -1.65 4.92 -0.02 -1.26 -5.04 135.00 135.79 1pzk n PRO 93 Ca -0.13 -0.22 -0.44 0.00 -2.02 0.00 0.00 63.50 60.69 1pzk n PRO 93 Cb 0.50 -2.30 -0.01 0.00 -0.02 0.00 0.00 33.50 31.66 1pzk n PRO 93 CO 0.00 0.00 0.00 0.72 1.98 0.00 0.00 175.50 178.20 1pzk n HIS 94 N -4.41 1.89 -3.60 6.00 8.25 -1.14 -4.51 115.22 117.69 1pzk n HIS 94 Ca 0.10 0.59 -0.36 0.00 -0.26 0.00 0.00 57.72 57.79 1pzk n HIS 94 Cb 0.53 -2.36 -0.08 0.00 1.12 0.00 0.00 29.99 29.20 1pzk n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1pzk s ALA 95 N -0.89 3.62 0.02 -1.41 0.00 -0.87 -1.55 121.76 120.68 1pzk s ALA 95 Ca 0.59 -0.60 -0.30 0.00 0.00 0.00 0.00 51.96 51.65 1pzk s ALA 95 Cb -0.64 -2.34 -0.05 0.00 0.00 0.00 0.00 23.12 20.09 1pzk s ALA 95 CO 0.59 0.02 1.28 0.42 0.00 0.00 0.00 175.76 178.08 1pzk s ILE 96 N 0.62 3.91 -0.17 0.00 1.01 0.31 -0.45 121.20 126.42 1pzk s ILE 96 Ca 0.13 1.32 0.11 0.00 0.00 0.00 0.00 60.65 62.20 1pzk s ILE 96 Cb -0.13 -3.85 -0.18 0.00 0.01 0.00 0.00 42.46 38.32 1pzk s ILE 96 CO 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 174.94 175.00 1pzk n ALA 97 N 4.70 1.59 -3.38 9.38 0.00 0.75 -4.83 120.51 128.73 1pzk n ALA 97 Ca 0.11 -1.02 -0.14 0.00 0.00 0.00 0.00 53.44 52.39 1pzk n ALA 97 Cb 0.45 -0.06 -0.04 0.00 0.00 0.00 0.00 19.45 19.80 1pzk n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pzk s ALA 98 N -2.40 -1.50 0.02 0.00 0.00 -0.91 -4.97 121.76 111.99 1pzk s ALA 98 Ca -0.14 0.67 0.03 0.00 0.00 0.00 0.00 51.96 52.53 1pzk s ALA 98 Cb 0.05 0.51 -0.01 0.00 0.00 0.00 0.00 23.12 23.67 1pzk s ALA 98 CO 0.61 -0.58 -0.10 -1.50 0.00 0.00 0.00 175.76 174.19 1pzk s ILE 99 N -2.74 0.74 0.03 0.00 2.07 -1.26 -1.17 121.20 118.87 1pzk s ILE 99 Ca -0.04 -0.66 0.07 0.00 -1.41 0.00 0.00 60.65 58.62 1pzk s ILE 99 Cb -0.00 -0.67 -0.02 0.00 0.13 0.00 0.00 42.46 41.89 1pzk s ILE 99 CO -0.04 0.02 -0.22 -0.94 -1.91 0.00 0.00 174.94 171.85 1pzk s SER 100 N -0.72 2.59 -0.08 4.50 1.04 -0.19 -5.01 113.70 115.84 1pzk s SER 100 Ca 0.00 -0.51 0.03 0.00 0.48 0.00 0.00 55.95 55.95 1pzk s SER 100 Cb -0.06 -0.23 0.01 0.00 0.10 0.00 0.00 66.02 65.84 1pzk s SER 100 CO 0.00 0.19 -0.15 -0.04 0.98 0.00 0.00 173.24 174.23 1pzk s MET 101 N -1.06 2.02 0.04 4.02 -1.94 -1.26 -0.70 119.30 120.41 1pzk s MET 101 Ca 0.08 -0.52 -0.22 0.00 -1.71 0.00 0.00 55.69 53.32 1pzk s MET 101 Cb -0.09 -1.63 0.05 0.00 2.01 0.00 0.00 34.83 35.18 1pzk s MET 101 CO 0.01 0.05 0.51 0.00 -0.01 0.00 0.00 175.02 175.58 1pzk s ALA 102 N 0.62 -1.29 0.00 3.03 0.00 -1.24 -4.87 121.76 118.00 1pzk s ALA 102 Ca -0.15 0.60 0.00 0.00 0.00 0.00 0.00 51.96 52.41 1pzk s ALA 102 Cb -0.16 0.33 0.00 0.00 0.00 0.00 0.00 23.12 23.29 1pzk s ALA 102 CO 0.05 -0.48 0.00 0.09 0.00 0.00 0.00 175.76 175.42